Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
트랜스-2-메틸-2-펜텐오 산
트랜스-2-메틸-2-펜텐오산 · 트랜스-2-메틸-2-펜텐오산(TRANS-2-METHYL-2-PENTENOICACID) · STRAWBERRIFF · (E)-2-Methylpent-2-enoic acid · FEMA 3195 · FEMA NUMBER 3195 · (e)-2-pentenoicaci · Methyl-2-pentenoic
식별자 및 물리적 특성
| CAS No. | 16957-70-3 |
|---|---|
| 분자식 | C6H10O2 |
| 평균 분자량 | 114.14 g/mol |
| 단동위원소 질량 | 114.06807956 g/mol |
| SMILES | CCC=C(C)C(=O)O |
| InChIKey | JJYWRQLLQAKNAD-UHFFFAOYSA-N |
| PubChem CID | 18458 |
| EC No. | 221-552-0 |
| DTXSID | DTXSID0051998 |
| 현지명 | 트랜스-2-메틸-2-펜텐오 산 |
화학 및 물리적 성질
| XLogP | 1.4 |
|---|---|
| 극성 표면적 | 37.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 8 |
| 형식 전하 | 0 |
| 복잡도 | 114 |
| SpringerMaterials Properties | Optical coefficient |
| 향료 | Fragrance Ingredient (2-Methyl-2-pentenoic acid) -> IFRA transparency ListFragrance Ingredient (2-Methylpent-2-en-1-oic acid) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.976-0.9820.979 g/mL at 25 °C |
| 향미제 | EU Flavoring substances |
| 용해도 | Slightly soluble in watersoluble in chloroform, carbon disulfide, ethersoluble (in ethanol)클로로포름, 메탄올에 용해됨 |
| 끓는 점 | 123-125 °C (30 mm Hg)123-125 °C/30 mmHg (lit.) |
| 굴절률 | 1.450-1.460n20/D 1.46(lit.) |
| Physical Description | Liquidcolourless to pale yellow liquidfruity aroma |
| 녹는점 | 26-28 °C (lit.) |
| 증기 밀도 | >1 (vs air) |
| 증기압 | 1.63Pa at 24℃ |
| FEMA | 3195 | 2-METHYL-2-PENTENOIC ACID |
| 인화점 | 226 °F |
| 저장 조건 | Sealed in dry,Room Temperature |
| 물리적 상태 | 투명한 액체 |
| pKa(산도 계수) | 5.00±0.19(Predicted) |
| 색상 | Colorless to Light orange to Yellow |
| 냄새 | 디프로필렌 글리콜 중 10.00%. 과일향이 나는 딸기 우디 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 불용성 |
| 주요 응용 | 향료 및 향 |
| 화장품 원료 기능 | 향수 |
| InChI | 1S/C6H10O2/c1-3-4-5(2)6(7)8/h4H,3H2,1-2H3,(H,7,8)/b5-4+ |
| InChIKey | JJYWRQLLQAKNAD-SNAWJCMRSA-N |
| SMILES | CC\C=C(/C)C(O)=O |
| LogP(분배 계수) | 1.9 at 25℃ |
| NIST | 2-Pentenoic acid, 2-methyl-, (E)-(16957-70-3) |
| EPA | 2-Pentenoic acid, 2-methyl-, (2E)- (16957-70-3) |
화학적 성질
clear colorless to pale yellow liquid
안전 및 규제
| GHS 분류 | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1303 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Pentenoic acid, 2-methyl-Regulation (EC) No 1831/2003 (amended)2-Pentenoic acid, 2-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Pentenoic acid, 2-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)2-Pentenoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| 운송 번호(UN) | UN 3261 8/PG 3 |
| 관세 코드 | 2916199590 |
| 위험 문구(R) | 34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-36/37/39-45 |
| 포장분류 | III |
| 위험 등급 | 8Skin Corr. 1B |
| 기존화학 물질 | KE-24744 |
| 저장 분류 | 8A - Combustible corrosive hazardous materials |
용도
출처
Reported found in strawberry
일반 설명
Adsorption and desorption of trans-2-methyl-2-pentenoic acid in dichloromethane has been investigated by using in situ attenuated total reflection infrared spectroscopy. Asymmetric hydrogenation of trans-2-methyl-2-pentenoic acid in hexane over two well defined E-40692 and E-5220 Engelhard Pd/Al2O3 catalysts modified with cinchonidine has been studied.
제조 및 합성 방법
제조 방법
By distillation of 2-hydroxy-2-methylvaleric acid (cis-form).